Cs2TlSiH6

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989560 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2TlSiH6

MP-ID

mp-989560

Elements

Sites

Density

4.6276

g/cm³

Volume

180.97

Å³

Cell a

6.3490

Cell b

6.3490

Cell c

6.3490

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
17.10	5.1839	23.8	(1,1,1)
28.11	3.1745	100.0	(2,1,1)
33.09	2.7072	16.0	(2,2,1)
40.17	2.2447	19.5	(2,2,0)
43.96	2.0599	7.8	(3,2,2)
49.75	1.8328	40.8	(3,3,2)
52.99	1.7280	5.8	(3,3,3)
58.12	1.5873	13.1	(4,2,2)
61.06	1.5177	5.7	(4,3,2)
65.78	1.4197	18.1	(4,3,1)
68.53	1.3693	2.1	(4,4,3)
73.00	1.2960	4.5	(4,4,4)
75.64	1.2573	3.1	(5,3,3)
79.96	1.1999	21.1	(5,4,3)
82.52	1.1690	3.8	(5,4,4)
86.77	1.1224	2.2	(4,4,0)
89.30	1.0969	1.1	(5,5,3)

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Energy Properties

Formation Energy/atom

-0.08805

eV/atom

Energy/atom

-13.37811

eV/atom

Energy above Hull

0.0151

eV/atom

Uncorrected Energy

-3.0279

eV/atom

Volume/atom

18.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

16.605

GPa

G_VRH

10.145

GPa

Young's Modulus E

25.286

GPa

Poisson Ratio ν

0.246

Pugh Ratio K/G

1.637

Vickers Hardness Est.

1.358

GPa

Ductility

Ductile

Anisotropy

0.108

Lame λ

9.842

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.100

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

11.8975

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

99.106%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5508

smaller = more stable mixing

VEC

1.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.225

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1080

Homogeneous Poisson ν

0.2460

Debye Temperature

241.1

Sound Velocity

1,643.1

m/s

Homogeneity

0.2460

Related Tasks

Related computation task IDs (5)

aaadmgyf aaadvfjv aaaeafeh aaaemxoy aaafazhr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989560

Reference Citation

The crystal structure and related material properties of Cs2TlSiH6 were obtained from the Materials Project database (MP-ID: mp-989560, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cs2TlSiH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34900855
_cell_length_b   6.34900855
_cell_length_c   6.34900855
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2TlSiH6
_chemical_formula_sum   'Cs2 Tl1 Si1 H6'
_cell_volume   180.96839642
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.25000000  0.25000000  0.25000000  1.0
  Cs  Cs1  1  0.75000000  0.75000000  0.75000000  1.0
  Tl  Tl2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.50000000  0.50000000  0.50000000  1.0
  H  H4  1  0.31519100  0.68480900  0.68480900  1.0
  H  H5  1  0.31519100  0.68480900  0.31519100  1.0
  H  H6  1  0.68480900  0.31519100  0.68480900  1.0
  H  H7  1  0.68480900  0.68480900  0.31519100  1.0
  H  H8  1  0.31519100  0.31519100  0.68480900  1.0
  H  H9  1  0.68480900  0.31519100  0.31519100  1.0

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